2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethan-1-one

• ChemBase编号: 428993
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(CC(=O)N2CCCCCC2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-24-16-8-6-15(7-9-16)17-12-21(13-18(17)20)14-19(23)22-10-4-2-3-5-11-22/h6-9,17-18H,2-5,10-14,20H2,1H3/t17-,18+/m1/s1
• InChIKey: YGLKFNXKZAKNEL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
• 别名: (3R*,4S*)-1-[2-(1-azepanyl)-2-oxoethyl]-4-(4-methoxyphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9242653
• LogD (pH = 7.4): -0.33831298
• Log P: 1.2101715
• 摩尔折射率: 95.9223 cm^3
• 极化性: 37.669044 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.7
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4